GENERAL INFO

Title: 000277260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -515.775341514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6619 -1.6494 -0.0013 3.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9207 -60.1893 -73.8896 9.4327 0.0052 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -515.775340155 Eh
Zero-point correction 0.163942 Eh
Thermal correction to Energy 0.173275 Eh
Thermal correction to Enthalpy 0.174219 Eh
Thermal correction to Gibbs Free Energy 0.129317 Eh
Sum of electronic and zero-point Energies -515.611398 Eh
Sum of electronic and thermal Energies -515.602066 Eh
Sum of electronic and thermal Enthalpies -515.601121 Eh
Sum of electronic and thermal Free Energies -515.646024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6567 1.6577 0.0013 3.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5550 -60.3211 -73.8896 -9.4476 -0.0052 -0.0040

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